Matches in SemOpenAlex for { <https://semopenalex.org/work/W2573771003> ?p ?o ?g. }
- W2573771003 endingPage "1446" @default.
- W2573771003 startingPage "1438" @default.
- W2573771003 abstract "Proteoglycans (PGs) are covalent conjugates between protein and carbohydrate (glycosaminoglycans). Certain classes of glycosaminoglycans such as chondroitin sulfate/dermatan sulfate and heparan sulfate utilize a specific tetrasaccharide linker for attachment to the protein component: GlcAβ1‐3Galβ1‐3Galβ1‐4Xylβ1‐O‐Ser. Toward understanding the conformational preferences of this linker, the present work used all‐atom explicit‐solvent molecular dynamics (MD) simulations combined with Adaptive Biasing Force (ABF) sampling to determine high‐resolution, high‐precision conformational free energy maps Δ G ( φ , ψ ) for each glycosidic linkage between constituent disaccharides, including the variant where GlcA is substituted with IdoA. These linkages are characterized by single, predominant (> 97% occupancy), and broad (45° × 60° for Δ G ( φ , ψ ) < 1 kcal/mol) free‐energy minima, while the Xyl‐Ser linkage has two such minima similar in free‐energy, and additional flexibility from the Ser sidechain dihedral. Conformational analysis of microsecond‐scale standard MD on the complete tetrasaccharide‐O‐Ser conjugate is consistent with ABF data, suggesting ( φ , ψ ) probabilities are independent of the linker context, and that the tetrasaccharide acts as a relatively rigid unit whereas significant conformational heterogeneity exists with respect to rotation about bonds connecting Xyl to Ser. © 2017 Wiley Periodicals, Inc." @default.
- W2573771003 created "2017-01-26" @default.
- W2573771003 creator A5025527336 @default.
- W2573771003 creator A5086977015 @default.
- W2573771003 creator A5091386458 @default.
- W2573771003 date "2017-01-19" @default.
- W2573771003 modified "2023-10-16" @default.
- W2573771003 title "Rigidity and flexibility in the tetrasaccharide linker of proteoglycans from atomic-resolution molecular simulation" @default.
- W2573771003 cites W1550760583 @default.
- W2573771003 cites W1574848670 @default.
- W2573771003 cites W1848447147 @default.
- W2573771003 cites W1955765029 @default.
- W2573771003 cites W1964098689 @default.
- W2573771003 cites W1967962623 @default.
- W2573771003 cites W1969493239 @default.
- W2573771003 cites W1974030600 @default.
- W2573771003 cites W1974523101 @default.
- W2573771003 cites W1975931770 @default.
- W2573771003 cites W1975945758 @default.
- W2573771003 cites W1976301946 @default.
- W2573771003 cites W1976499671 @default.
- W2573771003 cites W1979858260 @default.
- W2573771003 cites W198082522 @default.
- W2573771003 cites W1981338975 @default.
- W2573771003 cites W1984314626 @default.
- W2573771003 cites W1988486335 @default.
- W2573771003 cites W1989303090 @default.
- W2573771003 cites W1989992848 @default.
- W2573771003 cites W1990306679 @default.
- W2573771003 cites W2007244216 @default.
- W2573771003 cites W2012231377 @default.
- W2573771003 cites W2014574246 @default.
- W2573771003 cites W2021539651 @default.
- W2573771003 cites W2024454597 @default.
- W2573771003 cites W2027408247 @default.
- W2573771003 cites W2027578254 @default.
- W2573771003 cites W2028095191 @default.
- W2573771003 cites W2029667189 @default.
- W2573771003 cites W2038758364 @default.
- W2573771003 cites W2042821667 @default.
- W2573771003 cites W2044855262 @default.
- W2573771003 cites W2047012122 @default.
- W2573771003 cites W2051765169 @default.
- W2573771003 cites W2053081979 @default.
- W2573771003 cites W2054067819 @default.
- W2573771003 cites W2055072451 @default.
- W2573771003 cites W2060872117 @default.
- W2573771003 cites W2067174909 @default.
- W2573771003 cites W2068866123 @default.
- W2573771003 cites W2073557749 @default.
- W2573771003 cites W2074938877 @default.
- W2573771003 cites W2078629389 @default.
- W2573771003 cites W2084238163 @default.
- W2573771003 cites W2095750235 @default.
- W2573771003 cites W2126253563 @default.
- W2573771003 cites W2129114991 @default.
- W2573771003 cites W2130728604 @default.
- W2573771003 cites W2132262459 @default.
- W2573771003 cites W2143612388 @default.
- W2573771003 cites W2150981663 @default.
- W2573771003 cites W2159383649 @default.
- W2573771003 cites W2316564661 @default.
- W2573771003 cites W2318347990 @default.
- W2573771003 cites W2332270957 @default.
- W2573771003 cites W2416552170 @default.
- W2573771003 cites W2474399422 @default.
- W2573771003 cites W2477513509 @default.
- W2573771003 cites W2485795334 @default.
- W2573771003 cites W3172664524 @default.
- W2573771003 cites W33430780 @default.
- W2573771003 cites W4252129710 @default.
- W2573771003 cites W4300611374 @default.
- W2573771003 doi "https://doi.org/10.1002/jcc.24738" @default.
- W2573771003 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28101951" @default.
- W2573771003 hasPublicationYear "2017" @default.
- W2573771003 type Work @default.
- W2573771003 sameAs 2573771003 @default.
- W2573771003 citedByCount "12" @default.
- W2573771003 countsByYear W25737710032017 @default.
- W2573771003 countsByYear W25737710032018 @default.
- W2573771003 countsByYear W25737710032019 @default.
- W2573771003 countsByYear W25737710032020 @default.
- W2573771003 countsByYear W25737710032021 @default.
- W2573771003 countsByYear W25737710032022 @default.
- W2573771003 countsByYear W25737710032023 @default.
- W2573771003 crossrefType "journal-article" @default.
- W2573771003 hasAuthorship W2573771003A5025527336 @default.
- W2573771003 hasAuthorship W2573771003A5086977015 @default.
- W2573771003 hasAuthorship W2573771003A5091386458 @default.
- W2573771003 hasBestOaLocation W25737710031 @default.
- W2573771003 hasConcept C100817775 @default.
- W2573771003 hasConcept C111919701 @default.
- W2573771003 hasConcept C112887158 @default.
- W2573771003 hasConcept C147597530 @default.
- W2573771003 hasConcept C150487720 @default.
- W2573771003 hasConcept C153074725 @default.
- W2573771003 hasConcept C178790620 @default.
- W2573771003 hasConcept C181199279 @default.